Computer simulations on switching effect of nanopores modified by dual-responsive block polymers

doi:10.11949/j.issn.0438-1157.20180596

Abstract

Abstract:

The switching effect of the dual-responsive block polymer modified nanopore was studied by computer simulation method (dissipative particle dynamics). The dual-responsive block polymers were grafted into nanopores with temperature responsive (N-isopropylacrylamide, PNIPAM) and pH responsive (acrylic acid, PAA).The effect of different block sequences (wall-PNIPAM-PAA or wall-PAA-PNIPAM) on the nanopore switching was studied. The results show that only the wall-PNIPAM-PAA block sequence can realize the different switching effects of nanopores under different conditions. Meanwhile, the effects of different grafting density, chain length and different block ratio on the nanopore switching effect were also investigated. The results show that different nanopores can be realized at the moderate to high grafting density, the suitable chain length and the medium block ratio, which can be used to control the size of the switch.

Key words: computer simulation, nanopore, polymers, pH-responsive, temperature-responsive, switching effect

摘要：

利用计算机模拟方法(耗散粒子动力学)研究了双响应性嵌段聚合物修饰的纳米孔的开关效应。通过在纳米孔内接枝具有温度和pH响应的嵌段聚合物(N-异丙基丙烯酰胺和丙烯酸)，研究不同嵌段序列(即wall-PNIPAM-PAA或wall-PAA-PNIPAM)对纳米孔开关效应的影响，结果表明，只有wall-PNIPAM-PAA嵌段序列可以实现纳米孔在不同条件下的开关效应。同时还探究了接枝密度、链长和嵌段比例对纳米孔开关效应的影响，结果表明，中高等接枝密度、适合的链长和中等比例的嵌段比可以实现不同特征的纳米孔，用于控制纳米孔的开关效应。

关键词: 计算机模拟, 纳米孔, 聚合物, pH响应性, 温度响应性, 开关效应

CLC Number:

O 641.3

Zheng CHEN, Li WANG, Jian ZHOU. Computer simulations on switching effect of nanopores modified by dual-responsive block polymers[J]. CIESC Journal, 2019, 70(1): 271-279.

陈政, 王莉, 周健. 双响应性嵌段聚合物的纳米孔开关效应的计算机模拟[J]. 化工学报, 2019, 70(1): 271-279.

Figures/Tables 12

Fig.1 Molecular structure and coarse-grained models of PAA(a), PNIPAM(b); schematic representation of polymer(c) and nanopore models(d)

Table 1 Repulsive parameters aij between different beads

Bead	a_ij
Bead	A	I	W	P
A	25.00
I	43.42	25.00
W	39.09	28.60(45.34)	25.00
P	80.00	80.00	80.00	25.00

Table 2 Dissociation degrees of PAA at different pH

pH	Dissociation degree of PAA/%
2.3	0
3	5
4	35
5	85
6	98
6.3	100

Fig.2 Morphologies of different diblock sequences grafted from nanopore in completely deprotonated and protonated PAA under different temperature conditions

Fig.3 Size of nanopores under different block sequences

Fig.4 Morphologies of wall-PNIPAM-PAA with different grafting densities in completely deprotonated and protonated PAA under different temperature conditions

Fig.5 Morphologies of wall-PNIPAM-PAA with different grafting lengths when PAA is completely deprotonated and protonated at 298 K and 313 K

Fig.6 Size of nanopores under different chain lengths

Fig.7 Morphologies of nanopores with different block ratios in completely deprotonated and protonated PAA under different temperatures

Fig.8 Sizes of nanopores under different block ratios

Fig.9 Morphologies of nanopores grafted with PNIPAM-PAA at different pH and different temperatures

Fig.10 Sizes of nanopores with PNIPAM-PAA at different pH values and different temperatures.

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